Chemoinformaics analysis of (-)-Epi-beta-bisabolol
Molecular Weight | 222.372 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 7 |
Exact Molecular Weight | 222.198 | nRing | 1 |
Solubility: LogS | -4.635 | nHRing | 0 |
Solubility: LogP | 5.199 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.706 |
Synth | 4.042 |
Natural Product Likeliness | 3.205 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.575 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.422 |
MDCK | 0.0000161 |
BBB | 0.269 |
PPB | 0.938318 |
VDSS | 4.331 |
FU | 0.0547535 |
CYP1A2-inh | 0.779 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.376 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.212 |
CYP2c9-sub | 0.743 |
CYP2d6-inh | 0.084 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.271 |
CYP3a4-sub | 0.212 |
CL | 13.021 |
T12 | 0.158 |
hERG | 0.028 |
Ames | 0.003 |
ROA | 0.007 |
SkinSen | 0.955 |
Carcinogencity | 0.385 |
EI | 0.969 |
Respiratory | 0.025 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.792025 |